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III.F.2.

Completed calculations for C5H8O2 (Acetylacetone)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
composite G1 c3e
G2MP2 c3e
G2 c3e
G3 c3e
G3B3 c3e
G3MP2 c3e
G4 c3e
CBS-Q c3e

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
density functional LSDA c3o c3ov c3ov c3o c3ov c3ov c3o c3ov c3ov c3ov   c3ov c3ov c3ov  
SVWN   c3ov     c3ov   c3o                
BLYP c3o c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov   c3ov c3ov    
B1B95 c3o c3ov c3ov c3ov c3ov c3o c3ov c3ov c3ov c3o   c3ov c3ov c3ov  
B3LYP c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov  
B3LYPultrafine                             c3ov
B3PW91 c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov   c3ov c3ov    
mPW1PW91 c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov   c3ov c3ov    
M06-2X         c3ov                    
PBEPBE c3o c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov   c3ov c3ov    
PBEPBEultrafine         c3ov                    
PBE1PBE         c3ov                    
HSEh1PBE         c3ov                    
TPSSh         c3ov   c3ov                
Moller Plesset perturbation MP2 c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov    
MP2=FULL c3ov   c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3o   c3ov c3ov    
MP3         c3ov   c3o                
MP3=FULL         c3ov   c3ov                
MP4   c3ov     c3ov       c3o            
B2PLYP         c3ov               c3ov    
Configuration interaction CID   c3ov c3ov c3ov c3ov     c3ov              
CISD   c3ov c3ov c3ov c3ov     c3ov              
Quadratic configuration interaction QCISD   c3ov c3ov c3ov c3ov c3ov c3ov c3ov       c3ov      
QCISD(T)         c3o                    
Coupled Cluster CCD   c3ov c3ov c3ov c3ov c3ov c3ov c3ov       c3ov      
CCSD         c3ov                    
CCSD(T)                           c3o  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c3ov c3ov c3ov c3ov c3ov c3ov
density functional B3LYP c3ov c3ov c3ov c3ov c3ov c3ov
Moller Plesset perturbation MP2 c3ov c3ov c3ov c3ov c3ov c3ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c3e
Coupled Cluster CCSD// MP2FC/6-31G* c3e
CCSD(T)// MP2FC/6-31G* c3e
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.